(2,2-difluoroethylamino) 2,2-dimethylpropanoate

C7H13F2NO2 — CID 174942642

IUPAC(2,2-difluoroethylamino) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONCC(F)F
InChIInChI=1S/C7H13F2NO2/c1-7(2,3)6(11)12-10-4-5(8)9/h5,10H,4H2,1-3H3
InChIKeyJOSMPSHTFFGZAR-UHFFFAOYSA-N
MW181.18 g/mol
LogP1.35
Rot. Bonds3

About (2,2-difluoroethylamino) 2,2-dimethylpropanoate

(2,2-difluoroethylamino) 2,2-dimethylpropanoate (PubChem CID 174942642) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is (2,2-difluoroethylamino) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2,2-difluoroethylamino) 2,2-dimethylpropanoate
PubChem CID174942642
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Name(2,2-difluoroethylamino) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONCC(F)F
InChIInChI=1S/C7H13F2NO2/c1-7(2,3)6(11)12-10-4-5(8)9/h5,10H,4H2,1-3H3
InChIKeyJOSMPSHTFFGZAR-UHFFFAOYSA-N
XLogP1.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azane;(2-hydroxyethylamino) 2,2-dimethylpropanoate
CID 174766160
(6-aminohexylamino) 2,2-dimethylpropanoate
CID 58975914
azane;(tert-butylamino) 2,2-dimethylpropanoate
CID 174934369
2-bromo-N-(2,2-difluoroethyl)-2-methylpropanamide
CID 114328988
2-(2,2-difluoroethylamino)-2-methylpropanamide
CID 61220948
(2-tert-butylhydrazinyl) 2,2-dimethylpropanoate
CID 88662730
ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate
CID 106486941
tert-butyl N-[1-(2,2-difluoroethylamino)-1-oxopropan-2-yl]carbamate
CID 130290980
methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol
CID 87522003
[[2-(2,5-difluorophenyl)-2-oxoethyl]amino] 2,2-dimethylpropanoate
CID 174772549
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate
CID 106707626

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoroethylamino) 2,2-dimethylpropanoate?
The IUPAC name of (2,2-difluoroethylamino) 2,2-dimethylpropanoate (CID 174942642) is (2,2-difluoroethylamino) 2,2-dimethylpropanoate.
What is the SMILES notation for (2,2-difluoroethylamino) 2,2-dimethylpropanoate?
The canonical SMILES for (2,2-difluoroethylamino) 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONCC(F)F.
What is the InChIKey of (2,2-difluoroethylamino) 2,2-dimethylpropanoate?
The InChIKey is JOSMPSHTFFGZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2/c1-7(2,3)6(11)12-10-4-5(8)9/h5,10H,4H2,1-3H3.
What are the key properties of (2,2-difluoroethylamino) 2,2-dimethylpropanoate?
(2,2-difluoroethylamino) 2,2-dimethylpropanoate has a molecular weight of 181.18 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoroethylamino) 2,2-dimethylpropanoate is sourced from PubChem (CID 174942642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).